(2R,6S)-4-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-2,6-dimethylmorpholine

• ChemBase编号: 733125
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: N1(c2c3c(nc(cc3C)C)ncn2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)c1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C15H20N4O/c1-9-5-10(2)18-14-13(9)15(17-8-16-14)19-6-11(3)20-12(4)7-19/h5,8,11-12H,6-7H2,1-4H3/t11-,12+
• InChIKey: AGTWREJZVQQEEG-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-2,6-dimethylmorpholine
• 别名: 4-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-5,7-dimethylpyrido[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4865544
• LogD (pH = 7.4): 2.4942384
• Log P: 2.4943373
• 摩尔折射率: 80.5033 cm^3
• 极化性: 30.159775 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.36
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 1